PubChemLite - Tetrapetalone c (C26H33NO8)

Structural Information

Molecular Formula

SMILES

CC[C@@]12C=C([C@@H]3[C@H]([C@@H](C4=CC(=O)C=C([C@]34O)N1C(=O)[C@](C2=O)(C)O)O[C@H]5CC[C@H]([C@H](O5)C)O)C)C

InChI

InChI=1S/C26H33NO8/c1-6-25-11-12(2)20-13(3)21(35-19-8-7-17(29)14(4)34-19)16-9-15(28)10-18(26(16,20)33)27(25)23(31)24(5,32)22(25)30/h9-11,13-14,17,19-21,29,32-33H,6-8H2,1-5H3/t13-,14-,17-,19+,20-,21+,24-,25+,26+/m1/s1

InChIKey

YPOBBZYXYSNZKF-KAWSAFBHSA-N

Compound name

(4R,6S,9S,10R,11S,16S)-6-ethyl-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-triene-3,5,14-trione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.22788	212.7
[M+Na]+	510.20982	220.5
[M-H]-	486.21332	218.5
[M+NH4]+	505.25442	227.9
[M+K]+	526.18376	218.8
[M+H-H2O]+	470.21786	208.8
[M+HCOO]-	532.21880	217.8
[M+CH3COO]-	546.23445	237.9
[M+Na-2H]-	508.19527	209.9
[M]+	487.22005	213.5
[M]-	487.22115	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.22788

212.7

[M+Na]+

510.20982

220.5

[M-H]-

486.21332

218.5

[M+NH4]+

505.25442

227.9

[M+K]+

526.18376

218.8

[M+H-H2O]+

470.21786

208.8

[M+HCOO]-

532.21880

217.8

[M+CH3COO]-

546.23445

237.9

[M+Na-2H]-

508.19527

209.9

[M]+

487.22005

213.5

[M]-

487.22115

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tetrapetalone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe